4-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[(2-fluorophenoxy)methyl]-1H-1,2,4-triazole-5-thione

C18H22FN3OS — CID 98148433

IUPAC4-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[(2-fluorophenoxy)methyl]-1H-1,2,4-triazole-5-thione
SMILESC[C@H]([C@@H]1C[C@H]2CC[C@H]1C2)n1c(COc2ccccc2F)n[nH]c1=S
InChIInChI=1S/C18H22FN3OS/c1-11(14-9-12-6-7-13(14)8-12)22-17(20-21-18(22)24)10-23-16-5-3-2-4-15(16)19/h2-5,11-14H,6-10H2,1H3,(H,21,24)/t11-,12+,13+,14+/m1/s1
InChIKeyRWGLFPMJGRSQIX-RFGFWPKPSA-N
MW347.46 g/mol
LogP4.66
Rot. Bonds5

About 4-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[(2-fluorophenoxy)methyl]-1H-1,2,4-triazole-5-thione

4-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[(2-fluorophenoxy)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 98148433) has the molecular formula C18H22FN3OS and a molecular weight of 347.46 g/mol. Its IUPAC name is 4-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[(2-fluorophenoxy)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[(2-fluorophenoxy)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID98148433
Molecular FormulaC18H22FN3OS
Molecular Weight347.46 g/mol
Exact Mass347.15
IUPAC Name4-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[(2-fluorophenoxy)methyl]-1H-1,2,4-triazole-5-thione
SMILESC[C@H]([C@@H]1C[C@H]2CC[C@H]1C2)n1c(COc2ccccc2F)n[nH]c1=S
InChIInChI=1S/C18H22FN3OS/c1-11(14-9-12-6-7-13(14)8-12)22-17(20-21-18(22)24)10-23-16-5-3-2-4-15(16)19/h2-5,11-14H,6-10H2,1H3,(H,21,24)/t11-,12+,13+,14+/m1/s1
InChIKeyRWGLFPMJGRSQIX-RFGFWPKPSA-N
XLogP4.66
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[(2-fluorophenoxy)methyl]-1H-1,2,4-triazole-5-thione with MolForge

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Related Compounds

(1S)-2-[[4-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol
CID 129376732
2-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-N-methylacetamide
CID 60583337
4-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[2-(4-bromophenoxy)ethylsulfanyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazole
CID 98420359
3-[(2-fluorophenoxy)methyl]-4-(1-methoxypropan-2-yl)-1H-1,2,4-triazole-5-thione
CID 3818500
3-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1H-1,2,4-triazole-5-thione
CID 2363790
5-[[4-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile
CID 98774777
N,N-dibenzyl-2-[[4-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 129375909
N,N-dibenzyl-2-[[4-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 98420321
2-[[4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-5-cyclopropyl-1,3,4-oxadiazole
CID 60583336
2-[[4-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)acetamide
CID 129375874
2-[[4-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide
CID 129375858
2-[[4-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 98290529

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[(2-fluorophenoxy)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[(2-fluorophenoxy)methyl]-1H-1,2,4-triazole-5-thione (CID 98148433) is 4-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[(2-fluorophenoxy)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[(2-fluorophenoxy)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[(2-fluorophenoxy)methyl]-1H-1,2,4-triazole-5-thione is C[C@H]([C@@H]1C[C@H]2CC[C@H]1C2)n1c(COc2ccccc2F)n[nH]c1=S.
What is the InChIKey of 4-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[(2-fluorophenoxy)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is RWGLFPMJGRSQIX-RFGFWPKPSA-N. The full InChI is InChI=1S/C18H22FN3OS/c1-11(14-9-12-6-7-13(14)8-12)22-17(20-21-18(22)24)10-23-16-5-3-2-4-15(16)19/h2-5,11-14H,6-10H2,1H3,(H,21,24)/t11-,12+,13+,14+/m1/s1.
What are the key properties of 4-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[(2-fluorophenoxy)methyl]-1H-1,2,4-triazole-5-thione?
4-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[(2-fluorophenoxy)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 347.46 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[(2-fluorophenoxy)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 98148433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).